(3aR,7aR)-3-propan-2-yl-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione

C11H14O3 — CID 10899510

IUPAC(3aR,7aR)-3-propan-2-yl-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione
SMILESCC(C)C1C(=O)O[C@@H]2C=CC(=O)C[C@H]12
InChIInChI=1S/C11H14O3/c1-6(2)10-8-5-7(12)3-4-9(8)14-11(10)13/h3-4,6,8-10H,5H2,1-2H3/t8-,9+,10?/m0/s1
InChIKeyFHXQLMMBPHMTRE-QIIDTADFSA-N
MW194.23 g/mol
LogP1.33
Rot. Bonds1

About (3aR,7aR)-3-propan-2-yl-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione

(3aR,7aR)-3-propan-2-yl-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione (PubChem CID 10899510) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3aR,7aR)-3-propan-2-yl-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione.

Molecular Properties

Compound Name(3aR,7aR)-3-propan-2-yl-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione
PubChem CID10899510
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(3aR,7aR)-3-propan-2-yl-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione
SMILESCC(C)C1C(=O)O[C@@H]2C=CC(=O)C[C@H]12
InChIInChI=1S/C11H14O3/c1-6(2)10-8-5-7(12)3-4-9(8)14-11(10)13/h3-4,6,8-10H,5H2,1-2H3/t8-,9+,10?/m0/s1
InChIKeyFHXQLMMBPHMTRE-QIIDTADFSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,7aR)-3-propan-2-yl-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3-propan-2-yl-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione?
The IUPAC name of (3aR,7aR)-3-propan-2-yl-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione (CID 10899510) is (3aR,7aR)-3-propan-2-yl-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione.
What is the SMILES notation for (3aR,7aR)-3-propan-2-yl-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione?
The canonical SMILES for (3aR,7aR)-3-propan-2-yl-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione is CC(C)C1C(=O)O[C@@H]2C=CC(=O)C[C@H]12.
What is the InChIKey of (3aR,7aR)-3-propan-2-yl-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione?
The InChIKey is FHXQLMMBPHMTRE-QIIDTADFSA-N. The full InChI is InChI=1S/C11H14O3/c1-6(2)10-8-5-7(12)3-4-9(8)14-11(10)13/h3-4,6,8-10H,5H2,1-2H3/t8-,9+,10?/m0/s1.
What are the key properties of (3aR,7aR)-3-propan-2-yl-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione?
(3aR,7aR)-3-propan-2-yl-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione has a molecular weight of 194.23 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3-propan-2-yl-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione is sourced from PubChem (CID 10899510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).